4,7,7-trimethyl-1-(pyrrolidine-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 193214
• 分子式: C14H21NO3
• 平均质量: 251.32144
• 单一同位素质量: 251.15214354
• SMILES: C12(OC(=O)C(C1(C)C)(CC2)C)C(=O)N1CCCC1
• Canonical SMILES: O=C(C12CCC(C2(C)C)(C(=O)O1)C)N1CCCC1
• InChI: InChI=1S/C14H21NO3/c1-12(2)13(3)6-7-14(12,18-11(13)17)10(16)15-8-4-5-9-15/h4-9H2,1-3H3
• InChIKey: KHAQQYOKSWIJTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,7,7-trimethyl-1-(pyrrolidine-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: 4,7,7-trimethyl-1-(pyrrolidine-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one

登记号

• PubChem SID: 164249124
• PubChem CID: 2941187

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7746658
• LogD (pH = 7.4): 1.7746658
• Log P: 1.7746658
• 摩尔折射率: 66.0739 cm^3
• 极化性: 26.3296 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds